(2S)-N-(5-carbamoyl-2-adamantyl)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxamide

C22H28FN3O4S — CID 53324718

IUPAC(2S)-N-(5-carbamoyl-2-adamantyl)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
SMILESNC(=O)C12CC3CC(C1)C(NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1F)C(C3)C2
InChIInChI=1S/C22H28FN3O4S/c23-16-4-1-2-6-18(16)31(29,30)26-7-3-5-17(26)20(27)25-19-14-8-13-9-15(19)12-22(10-13,11-14)21(24)28/h1-2,4,6,13-15,17,19H,3,5,7-12H2,(H2,24,28)(H,25,27)/t13?,14?,15?,17-,19?,22?/m0/s1
InChIKeyFIYNKWKDUNGCAQ-TUBFVNPVSA-N
MW449.55 g/mol
LogP1.78
Rot. Bonds5

About (2S)-N-(5-carbamoyl-2-adamantyl)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxamide

(2S)-N-(5-carbamoyl-2-adamantyl)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxamide (PubChem CID 53324718) has the molecular formula C22H28FN3O4S and a molecular weight of 449.55 g/mol. Its IUPAC name is (2S)-N-(5-carbamoyl-2-adamantyl)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(5-carbamoyl-2-adamantyl)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
PubChem CID53324718
Molecular FormulaC22H28FN3O4S
Molecular Weight449.55 g/mol
Exact Mass449.18
IUPAC Name(2S)-N-(5-carbamoyl-2-adamantyl)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
SMILESNC(=O)C12CC3CC(C1)C(NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1F)C(C3)C2
InChIInChI=1S/C22H28FN3O4S/c23-16-4-1-2-6-18(16)31(29,30)26-7-3-5-17(26)20(27)25-19-14-8-13-9-15(19)12-22(10-13,11-14)21(24)28/h1-2,4,6,13-15,17,19H,3,5,7-12H2,(H2,24,28)(H,25,27)/t13?,14?,15?,17-,19?,22?/m0/s1
InChIKeyFIYNKWKDUNGCAQ-TUBFVNPVSA-N
XLogP1.78
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(5-carbamoyl-2-adamantyl)-3-(2-fluorophenyl)sulfonyl-1,3-thiazolidine-2-carboxamide
CID 53320074
1-(4-fluorophenyl)sulfonyl-N-[(1S,3R)-5-hydroxy-2-adamantyl]pyrrolidine-2-carboxamide
CID 16730452
(2R)-1-(3-chloro-2-methylphenyl)sulfonyl-N-(5-hydroxy-2-adamantyl)piperidine-2-carboxamide
CID 90643789
1-(2-fluorophenyl)sulfonyl-N-(2-hydroxyphenyl)pyrrolidine-2-carboxamide
CID 24644538
(3S,5R)-4-[[1-(2-fluorophenyl)cyclopentanecarbonyl]amino]adamantane-1-carboxamide
CID 11696680
4-[[1-[(2,5-difluorophenyl)sulfonylamino]cyclobutanecarbonyl]amino]adamantane-1-carboxamide
CID 90294198
1-(2-fluorophenyl)sulfonyl-N-prop-2-ynylpyrrolidine-2-carboxamide
CID 24641779
(2R)-1-(2-fluorophenyl)sulfonyl-N-(4-methylphenyl)pyrrolidine-2-carboxamide
CID 2119678
4-[[1-[(2-nitrophenyl)sulfonylamino]cyclopentanecarbonyl]amino]adamantane-1-carboxamide
CID 90294146
(2S)-N-(2,4-difluorophenyl)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 11936672
N-[2-(4-fluorophenyl)ethyl]-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 24639477
4-[[1-[(2-fluorobenzoyl)amino]cyclopropanecarbonyl]amino]adamantane-1-carboxamide
CID 118035157

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(5-carbamoyl-2-adamantyl)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-(5-carbamoyl-2-adamantyl)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxamide (CID 53324718) is (2S)-N-(5-carbamoyl-2-adamantyl)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-(5-carbamoyl-2-adamantyl)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-(5-carbamoyl-2-adamantyl)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxamide is NC(=O)C12CC3CC(C1)C(NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1F)C(C3)C2.
What is the InChIKey of (2S)-N-(5-carbamoyl-2-adamantyl)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The InChIKey is FIYNKWKDUNGCAQ-TUBFVNPVSA-N. The full InChI is InChI=1S/C22H28FN3O4S/c23-16-4-1-2-6-18(16)31(29,30)26-7-3-5-17(26)20(27)25-19-14-8-13-9-15(19)12-22(10-13,11-14)21(24)28/h1-2,4,6,13-15,17,19H,3,5,7-12H2,(H2,24,28)(H,25,27)/t13?,14?,15?,17-,19?,22?/m0/s1.
What are the key properties of (2S)-N-(5-carbamoyl-2-adamantyl)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
(2S)-N-(5-carbamoyl-2-adamantyl)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxamide has a molecular weight of 449.55 g/mol, XLogP of 1.78, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(5-carbamoyl-2-adamantyl)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 53324718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).